Author results

4JMB
  • Download 4jmb
  • View 4jmb
Molmil generated image of 4jmb
CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 5,6,7,8-TETRAHYDROTHIENO[2,3-B]QUINOLIN-4-AMINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine, ...
Authors:Barelier, S., Fischer, M.
Deposit date:2013-03-13
Release date:2013-05-01
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Docking to a water-filled model binding site in Cytochrome c Peroxidase
To be published
4JMS
  • Download 4jms
  • View 4jms
Molmil generated image of 4jms
CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH IMIDAZO[1,2-A]PYRIDIN-5-AMINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, imidazo[1,2-a]pyridin-5-amine
Authors:Barelier, S., Fischer, M.
Deposit date:2013-03-14
Release date:2013-05-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Docking to a water-filled model binding site in Cytochrome c Peroxidase
To be published
4JMT
  • Download 4jmt
  • View 4jmt
Molmil generated image of 4jmt
CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 1H-PYRROLO[3,2-B]PYRIDIN-6-YLMETHANOL
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
Authors:Barelier, S., Fischer, M.
Deposit date:2013-03-14
Release date:2013-05-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Docking to a water-filled model binding site in Cytochrome c Peroxidase
To be published
4JMV
  • Download 4jmv
  • View 4jmv
Molmil generated image of 4jmv
CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH IMIDAZO[1,2-A]PYRIDIN-6-AMINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, imidazo[1,2-a]pyridin-6-amine
Authors:Barelier, S., Fischer, M.
Deposit date:2013-03-14
Release date:2013-05-01
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Docking to a water-filled model binding site in Cytochrome c Peroxidase
To be published
4JMZ
  • Download 4jmz
  • View 4jmz
Molmil generated image of 4jmz
CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH N-METHYL-1H-BENZIMIDAZOL-2-AMINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, N-methyl-1H-benzimidazol-2-amine
Authors:Barelier, S., Fischer, M.
Deposit date:2013-03-14
Release date:2013-05-01
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Roles for ordered and bulk solvent in ligand recognition and docking in two related cavities.
Plos One, 8, 2013
4JN0
  • Download 4jn0
  • View 4jn0
Molmil generated image of 4jn0
CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 1H-PYRROLO[3,2-B]PYRIDINE-6-CARBALDEHYDE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
Authors:Barelier, S., Fischer, M.
Deposit date:2013-03-14
Release date:2013-05-01
Method:X-RAY DIFFRACTION (1.864 Å)
Cite:Docking to a water-filled model binding site in Cytochrome c Peroxidase
To be published
4KZ3
  • Download 4kz3
  • View 4kz3
Molmil generated image of 4kz3
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 44 (5-CHLORO-3-SULFAMOYLTHIOPHENE-2-CARBOXYLIC ACID)
Descriptor:Beta-lactamase, 5-chloro-3-sulfamoylthiophene-2-carboxylic acid, PHOSPHATE ION
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ4
  • Download 4kz4
  • View 4kz4
Molmil generated image of 4kz4
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 60 (2-[(PROPYLSULFONYL)AMINO]BENZOIC ACID)
Descriptor:Beta-lactamase, PHOSPHATE ION, 2-[(propylsulfonyl)amino]benzoic acid
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ5
  • Download 4kz5
  • View 4kz5
Molmil generated image of 4kz5
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 5 (N-{[3-(2-CHLOROPHENYL)-5-METHYL-1,2-OXAZOL-4-YL]CARBONYL}GLYCINE)
Descriptor:Beta-lactamase, N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine, PHOSPHATE ION
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ6
  • Download 4kz6
  • View 4kz6
Molmil generated image of 4kz6
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 13 ((2R,6R)-6-METHYL-1-(3-SULFANYLPROPANOYL)PIPERIDINE-2-CARBOXYLIC ACID)
Descriptor:Beta-lactamase, PHOSPHATE ION, (2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ7
  • Download 4kz7
  • View 4kz7
Molmil generated image of 4kz7
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 16 ((1R,4S)-4,7,7-TRIMETHYL-3-OXO-2-OXABICYCLO[2.2.1]HEPTANE-1-CARBOXYLIC ACID)
Descriptor:Beta-lactamase, (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid, PHOSPHATE ION
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ8
  • Download 4kz8
  • View 4kz8
Molmil generated image of 4kz8
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 20 (1,3-DIETHYL-2-THIOXODIHYDROPYRIMIDINE-4,6(1H,5H)-DIONE)
Descriptor:Beta-lactamase, 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, PHOSPHATE ION
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (2.282 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ9
  • Download 4kz9
  • View 4kz9
Molmil generated image of 4kz9
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 41 ((4R,4AS,8AS)-4-PHENYLDECAHYDROQUINOLIN-4-OL)
Descriptor:Beta-lactamase, PHOSPHATE ION, (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZA
  • Download 4kza
  • View 4kza
Molmil generated image of 4kza
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 48 (3-(CYCLOPROPYLSULFAMOYL)THIOPHENE-2-CARBOXYLIC ACID)
Descriptor:Beta-lactamase, 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid, PHOSPHATE ION
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZB
  • Download 4kzb
  • View 4kzb
Molmil generated image of 4kzb
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 50 (N-(METHYLSULFONYL)-N-PHENYL-ALANINE)
Descriptor:Beta-lactamase, N-(methylsulfonyl)-N-phenyl-L-alanine, N-(methylsulfonyl)-N-phenyl-D-alanine
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4OLD
  • Download 4old
  • View 4old
Molmil generated image of 4old
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH THE PRODUCT FORM OF (6R,7R)-7-AMINO-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
Descriptor:Beta-lactamase, (2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, PHOSPHATE ION
Authors:Shoichet, B.K., Barelier, S.
Deposit date:2014-01-23
Release date:2014-05-28
Last modified:2014-06-18
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
4OLG
  • Download 4olg
  • View 4olg
Molmil generated image of 4olg
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH COVALENTLY BOUND N-FORMYL 7-AMINOCEPHALOSPORANIC ACID
Descriptor:Beta-lactamase, (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, PHOSPHATE ION
Authors:Shoichet, B.K., Barelier, S.
Deposit date:2014-01-23
Release date:2014-05-28
Last modified:2014-06-18
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
4OKP
  • Download 4okp
  • View 4okp
Molmil generated image of 4okp
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH THE PRODUCT FORM OF 7-AMINO-DESACETOXYCEPHALOSPORANIC ACID
Descriptor:Beta-lactamase, PHOSPHATE ION, (2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Authors:Barelier, S.B., Shoichet, B.K.
Deposit date:2014-01-22
Release date:2014-05-28
Last modified:2014-06-18
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
4E3I
  • Download 4e3i
  • View 4e3i
Molmil generated image of 4e3i
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH A DESIGNED 3-CARBOXYL BENZYL SULFONAMIDE BORONIC ACID INHIBITOR
Descriptor:Beta-lactamase, 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, PHOSPHATE ION
Authors:Eidam, O., Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3J
  • Download 4e3j
  • View 4e3j
Molmil generated image of 4e3j
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH A DESIGNED 4-TETRAZOLYL BENZENE SULFONAMIDE BORONIC ACID INHIBITOR
Descriptor:Beta-lactamase, [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid, PHOSPHATE ION
Authors:Eidam, O., Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (1.7999 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3K
  • Download 4e3k
  • View 4e3k
Molmil generated image of 4e3k
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH A DESIGNED 4-TETRAZOLYL PYRIDINE SULFONAMIDE BORONIC ACID INHIBITOR
Descriptor:Beta-lactamase, [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid, PHOSPHATE ION
Authors:Eidam, O., Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (1.4299 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3L
  • Download 4e3l
  • View 4e3l
Molmil generated image of 4e3l
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH A 3-CHLORO-4-TETRAZOLYL BENZENE SULFONAMIDE BORONIC ACID INHIBITOR
Descriptor:Beta-lactamase, [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid, PHOSPHATE ION
Authors:Eidam, O., Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3M
  • Download 4e3m
  • View 4e3m
Molmil generated image of 4e3m
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH A 2-CHLORO-4-TETRAZOLYL BENZENE SULFONAMIDE BORONIC ACID INHIBITOR
Descriptor:Beta-lactamase, [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid, PHOSPHATE ION
Authors:Eidam, O., Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3N
  • Download 4e3n
  • View 4e3n
Molmil generated image of 4e3n
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH A 2-TRIFLUOROMETHYL-4-TETRAZOLYL BENZENE SULFONAMIDE BORONIC ACID INHIBITOR
Descriptor:Beta-lactamase, [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid, PHOSPHATE ION
Authors:Eidam, O., Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3O
  • Download 4e3o
  • View 4e3o
Molmil generated image of 4e3o
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH A SMALL CHLOROMETHYL SULFONAMIDE BORONIC ACID INHIBITOR
Descriptor:Beta-lactamase, ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid, PHOSPHATE ION
Authors:Eidam, O., Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
<12>